3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N-hexylaniline

C37H42ClF3N2O — CID 10196967

IUPAC3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N-hexylaniline
SMILESCCCCCCNc1cccc(OCCCN(Cc2cccc(C(F)(F)F)c2Cl)CC(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C37H42ClF3N2O/c1-2-3-4-11-23-42-32-20-13-21-33(26-32)44-25-14-24-43(27-31-19-12-22-35(36(31)38)37(39,40)41)28-34(29-15-7-5-8-16-29)30-17-9-6-10-18-30/h5-10,12-13,15-22,26,34,42H,2-4,11,14,23-25,27-28H2,1H3
InChIKeyVLFFETRSNGFTKT-UHFFFAOYSA-N
MW623.20 g/mol
LogP10.45
Rot. Bonds17

About 3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N-hexylaniline

3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N-hexylaniline (PubChem CID 10196967) has the molecular formula C37H42ClF3N2O and a molecular weight of 623.20 g/mol. Its IUPAC name is 3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N-hexylaniline.

Molecular Properties

Compound Name3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N-hexylaniline
PubChem CID10196967
Molecular FormulaC37H42ClF3N2O
Molecular Weight623.20 g/mol
Exact Mass622.29
IUPAC Name3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N-hexylaniline
SMILESCCCCCCNc1cccc(OCCCN(Cc2cccc(C(F)(F)F)c2Cl)CC(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C37H42ClF3N2O/c1-2-3-4-11-23-42-32-20-13-21-33(26-32)44-25-14-24-43(27-31-19-12-22-35(36(31)38)37(39,40)41)28-34(29-15-7-5-8-16-29)30-17-9-6-10-18-30/h5-10,12-13,15-22,26,34,42H,2-4,11,14,23-25,27-28H2,1H3
InChIKeyVLFFETRSNGFTKT-UHFFFAOYSA-N
XLogP10.45
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.20
LogP ≤ 510.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N-hexylaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N-hexylaniline?
The IUPAC name of 3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N-hexylaniline (CID 10196967) is 3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N-hexylaniline.
What is the SMILES notation for 3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N-hexylaniline?
The canonical SMILES for 3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N-hexylaniline is CCCCCCNc1cccc(OCCCN(Cc2cccc(C(F)(F)F)c2Cl)CC(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of 3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N-hexylaniline?
The InChIKey is VLFFETRSNGFTKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42ClF3N2O/c1-2-3-4-11-23-42-32-20-13-21-33(26-32)44-25-14-24-43(27-31-19-12-22-35(36(31)38)37(39,40)41)28-34(29-15-7-5-8-16-29)30-17-9-6-10-18-30/h5-10,12-13,15-22,26,34,42H,2-4,11,14,23-25,27-28H2,1H3.
What are the key properties of 3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N-hexylaniline?
3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N-hexylaniline has a molecular weight of 623.20 g/mol, XLogP of 10.45, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N-hexylaniline is sourced from PubChem (CID 10196967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).